CID 87615573

Methyl 6-isothiocyanatopyridine-3-carboxylate

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
COC(=O)C1=CN=C(C=C1)N=C=S
InChI
InChI=1S/C8H6N2O2S/c1-12-8(11)6-2-3-7(9-4-6)10-5-13/h2-4H,1H3
InChIKey
MZNZAHMGUKUSBB-UHFFFAOYSA-N
Compound name
methyl 6-isothiocyanatopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

194.015 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02228 137.8
[M+Na]+ 217.00422 147.0
[M-H]- 193.00772 142.1
[M+NH4]+ 212.04882 157.0
[M+K]+ 232.97816 144.5
[M+H-H2O]+ 177.01226 130.9
[M+HCOO]- 239.01320 158.6
[M+CH3COO]- 253.02885 184.2
[M+Na-2H]- 214.98967 142.2
[M]+ 194.01445 141.4
[M]- 194.01555 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe